[(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate

C78H75NO21 — CID 102599459

IUPAC[(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate
SMILESCOc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](COCc5ccccc5)[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C78H75NO21/c1-78(2)99-64-59(46-88-43-49-26-12-5-13-27-49)93-76(68(67(64)100-78)89-44-50-28-14-6-15-29-50)90-47-60-63(95-72(83)51-30-16-7-17-31-51)66(96-73(84)52-32-18-8-19-33-52)69(97-74(85)53-34-20-9-21-35-53)77(94-60)98-65-61(79-70(81)56-36-22-23-37-57(56)71(79)82)75(91-55-40-38-54(86-3)39-41-55)92-58(62(65)80)45-87-42-48-24-10-4-11-25-48/h4-41,58-69,75-77,80H,42-47H2,1-3H3/t58-,59-,60-,61-,62+,63-,64+,65-,66+,67+,68-,69-,75-,76+,77+/m1/s1
InChIKeySTFKZIOUYOVJAV-CINMFQFRSA-N
MW1362.44 g/mol
LogP9.89
Rot. Bonds26

About [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate (PubChem CID 102599459) has the molecular formula C78H75NO21 and a molecular weight of 1362.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate
PubChem CID102599459
Molecular FormulaC78H75NO21
Molecular Weight1362.44 g/mol
Exact Mass1361.48
IUPAC Name[(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate
SMILESCOc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](COCc5ccccc5)[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C78H75NO21/c1-78(2)99-64-59(46-88-43-49-26-12-5-13-27-49)93-76(68(67(64)100-78)89-44-50-28-14-6-15-29-50)90-47-60-63(95-72(83)51-30-16-7-17-31-51)66(96-73(84)52-32-18-8-19-33-52)69(97-74(85)53-34-20-9-21-35-53)77(94-60)98-65-61(79-70(81)56-36-22-23-37-57(56)71(79)82)75(91-55-40-38-54(86-3)39-41-55)92-58(62(65)80)45-87-42-48-24-10-4-11-25-48/h4-41,58-69,75-77,80H,42-47H2,1-3H3/t58-,59-,60-,61-,62+,63-,64+,65-,66+,67+,68-,69-,75-,76+,77+/m1/s1
InChIKeySTFKZIOUYOVJAV-CINMFQFRSA-N
XLogP9.89
TPSA247.27 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.44
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate with MolForge

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Related Compounds

2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 172642756
[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate
CID 16751641
[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14524054
[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 11651107
[5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642764
[3,4-diacetyloxy-6-[[3,4-diacetyloxy-6-[[5-acetyloxy-4-[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 172642789
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 25228933
(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 126970029
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488
2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 68719276
[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 140560784

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate (CID 102599459) is [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate is COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](COCc5ccccc5)[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate?
The InChIKey is STFKZIOUYOVJAV-CINMFQFRSA-N. The full InChI is InChI=1S/C78H75NO21/c1-78(2)99-64-59(46-88-43-49-26-12-5-13-27-49)93-76(68(67(64)100-78)89-44-50-28-14-6-15-29-50)90-47-60-63(95-72(83)51-30-16-7-17-31-51)66(96-73(84)52-32-18-8-19-33-52)69(97-74(85)53-34-20-9-21-35-53)77(94-60)98-65-61(79-70(81)56-36-22-23-37-57(56)71(79)82)75(91-55-40-38-54(86-3)39-41-55)92-58(62(65)80)45-87-42-48-24-10-4-11-25-48/h4-41,58-69,75-77,80H,42-47H2,1-3H3/t58-,59-,60-,61-,62+,63-,64+,65-,66+,67+,68-,69-,75-,76+,77+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate has a molecular weight of 1362.44 g/mol, XLogP of 9.89, 26 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 102599459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).